2-methoxy-3,5-dimethyl-6-(4-oxooxolan-2-yl)pyran-4-one

C12H14O5 — CID 6425676

IUPAC2-methoxy-3,5-dimethyl-6-(4-oxooxolan-2-yl)pyran-4-one
SMILESCOc1oc(C2CC(=O)CO2)c(C)c(=O)c1C
InChIInChI=1S/C12H14O5/c1-6-10(14)7(2)12(15-3)17-11(6)9-4-8(13)5-16-9/h9H,4-5H2,1-3H3
InChIKeyWBALLCJOFSKUDR-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.30
Rot. Bonds2

About 2-methoxy-3,5-dimethyl-6-(4-oxooxolan-2-yl)pyran-4-one

2-methoxy-3,5-dimethyl-6-(4-oxooxolan-2-yl)pyran-4-one (PubChem CID 6425676) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 2-methoxy-3,5-dimethyl-6-(4-oxooxolan-2-yl)pyran-4-one.

Molecular Properties

Compound Name2-methoxy-3,5-dimethyl-6-(4-oxooxolan-2-yl)pyran-4-one
PubChem CID6425676
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name2-methoxy-3,5-dimethyl-6-(4-oxooxolan-2-yl)pyran-4-one
SMILESCOc1oc(C2CC(=O)CO2)c(C)c(=O)c1C
InChIInChI=1S/C12H14O5/c1-6-10(14)7(2)12(15-3)17-11(6)9-4-8(13)5-16-9/h9H,4-5H2,1-3H3
InChIKeyWBALLCJOFSKUDR-UHFFFAOYSA-N
XLogP1.30
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3,5-dimethyl-6-(4-oxooxolan-2-yl)pyran-4-one?
The IUPAC name of 2-methoxy-3,5-dimethyl-6-(4-oxooxolan-2-yl)pyran-4-one (CID 6425676) is 2-methoxy-3,5-dimethyl-6-(4-oxooxolan-2-yl)pyran-4-one.
What is the SMILES notation for 2-methoxy-3,5-dimethyl-6-(4-oxooxolan-2-yl)pyran-4-one?
The canonical SMILES for 2-methoxy-3,5-dimethyl-6-(4-oxooxolan-2-yl)pyran-4-one is COc1oc(C2CC(=O)CO2)c(C)c(=O)c1C.
What is the InChIKey of 2-methoxy-3,5-dimethyl-6-(4-oxooxolan-2-yl)pyran-4-one?
The InChIKey is WBALLCJOFSKUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-6-10(14)7(2)12(15-3)17-11(6)9-4-8(13)5-16-9/h9H,4-5H2,1-3H3.
What are the key properties of 2-methoxy-3,5-dimethyl-6-(4-oxooxolan-2-yl)pyran-4-one?
2-methoxy-3,5-dimethyl-6-(4-oxooxolan-2-yl)pyran-4-one has a molecular weight of 238.24 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3,5-dimethyl-6-(4-oxooxolan-2-yl)pyran-4-one is sourced from PubChem (CID 6425676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).